(Z)-20-[3-hydroxy-1-(2-hydroxyethoxy)propoxy]-1-(methylamino)icos-12-en-4-ol

C26H53NO5 — CID 58066935

IUPAC(Z)-20-[3-hydroxy-1-(2-hydroxyethoxy)propoxy]-1-(methylamino)icos-12-en-4-ol
SMILESCNCCCC(O)CCCCCCC/C=C\CCCCCCCOC(CCO)OCCO
InChIInChI=1S/C26H53NO5/c1-27-20-16-18-25(30)17-14-12-10-8-6-4-2-3-5-7-9-11-13-15-23-31-26(19-21-28)32-24-22-29/h2-3,25-30H,4-24H2,1H3/b3-2-
InChIKeySKKQBLDXAAEXJX-IHWYPQMZSA-N
MW459.71 g/mol
LogP4.71
Rot. Bonds26

About (Z)-20-[3-hydroxy-1-(2-hydroxyethoxy)propoxy]-1-(methylamino)icos-12-en-4-ol

(Z)-20-[3-hydroxy-1-(2-hydroxyethoxy)propoxy]-1-(methylamino)icos-12-en-4-ol (PubChem CID 58066935) has the molecular formula C26H53NO5 and a molecular weight of 459.71 g/mol. Its IUPAC name is (Z)-20-[3-hydroxy-1-(2-hydroxyethoxy)propoxy]-1-(methylamino)icos-12-en-4-ol.

Molecular Properties

Compound Name(Z)-20-[3-hydroxy-1-(2-hydroxyethoxy)propoxy]-1-(methylamino)icos-12-en-4-ol
PubChem CID58066935
Molecular FormulaC26H53NO5
Molecular Weight459.71 g/mol
Exact Mass459.39
IUPAC Name(Z)-20-[3-hydroxy-1-(2-hydroxyethoxy)propoxy]-1-(methylamino)icos-12-en-4-ol
SMILESCNCCCC(O)CCCCCCC/C=C\CCCCCCCOC(CCO)OCCO
InChIInChI=1S/C26H53NO5/c1-27-20-16-18-25(30)17-14-12-10-8-6-4-2-3-5-7-9-11-13-15-23-31-26(19-21-28)32-24-22-29/h2-3,25-30H,4-24H2,1H3/b3-2-
InChIKeySKKQBLDXAAEXJX-IHWYPQMZSA-N
XLogP4.71
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.71
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 163205863
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(Z)-13,13-dihexoxytridec-3-en-1-ol
CID 163205677
(Z)-13,13-diheptoxytridec-3-en-1-ol
CID 163205318
2-[8,8-bis[(Z)-oct-5-enoxy]octylamino]ethanol
CID 164551880
(E)-18,18-dipropoxyoctadec-3-en-1-ol
CID 163205632
(E)-hexadec-7-ene-1,3-diol
CID 134326669
N-[(Z)-4-hydroxydocos-13-enyl]formamide
CID 155296496
N-methyl-3-nonylicos-11-en-1-amine
CID 166036929
(E)-16,16-diethoxyhexadec-3-en-1-ol
CID 163205889
octacos-21-en-10-ol
CID 163011476
1-ethoxytetratriacont-25-en-17-ol
CID 123371812

Frequently Asked Questions

What is the IUPAC name of (Z)-20-[3-hydroxy-1-(2-hydroxyethoxy)propoxy]-1-(methylamino)icos-12-en-4-ol?
The IUPAC name of (Z)-20-[3-hydroxy-1-(2-hydroxyethoxy)propoxy]-1-(methylamino)icos-12-en-4-ol (CID 58066935) is (Z)-20-[3-hydroxy-1-(2-hydroxyethoxy)propoxy]-1-(methylamino)icos-12-en-4-ol.
What is the SMILES notation for (Z)-20-[3-hydroxy-1-(2-hydroxyethoxy)propoxy]-1-(methylamino)icos-12-en-4-ol?
The canonical SMILES for (Z)-20-[3-hydroxy-1-(2-hydroxyethoxy)propoxy]-1-(methylamino)icos-12-en-4-ol is CNCCCC(O)CCCCCCC/C=C\CCCCCCCOC(CCO)OCCO.
What is the InChIKey of (Z)-20-[3-hydroxy-1-(2-hydroxyethoxy)propoxy]-1-(methylamino)icos-12-en-4-ol?
The InChIKey is SKKQBLDXAAEXJX-IHWYPQMZSA-N. The full InChI is InChI=1S/C26H53NO5/c1-27-20-16-18-25(30)17-14-12-10-8-6-4-2-3-5-7-9-11-13-15-23-31-26(19-21-28)32-24-22-29/h2-3,25-30H,4-24H2,1H3/b3-2-.
What are the key properties of (Z)-20-[3-hydroxy-1-(2-hydroxyethoxy)propoxy]-1-(methylamino)icos-12-en-4-ol?
(Z)-20-[3-hydroxy-1-(2-hydroxyethoxy)propoxy]-1-(methylamino)icos-12-en-4-ol has a molecular weight of 459.71 g/mol, XLogP of 4.71, 26 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-20-[3-hydroxy-1-(2-hydroxyethoxy)propoxy]-1-(methylamino)icos-12-en-4-ol is sourced from PubChem (CID 58066935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).